[QE-users] convergence of hp.x

Gaoxue Wang gaoxuew at mtu.edu
Tue Nov 26 18:08:31 CET 2019


Hi all,

I am calculating Hubbard U parameters for some uranium related systems
using the hp.x code in QE6.4.1. But I have convergence issues. Could
someone give me suggestions on this? The following is part of the output I
got:

     Atomic wfc used for the DFT+U projector are orthogonalized


     Total time spent up to now is:

     HP           :   6m34.13s CPU   6m46.76s WALL


      =--------------------------------------------=

             START SOLVING THE LINEAR SYSTEM

      =--------------------------------------------=


      atom #  2   q point #   3   iter #   1

      chi:   1  -0.0132845130

      chi:   2  -3.2759361747

      chi:   3  -0.0063056858

      chi:   4  -0.0366102486

      chi:   5  -0.0366102100

      chi:   6  -0.0063046461

      Average number of iter. to solve lin. system:  100.9

      Total CPU time :   720.0 s


      atom #  2   q point #   3   iter #   2

      chi:   1  12.4805418499   residue:   12.4938263630

      chi:   2  64.4606696543   residue:   67.7366058289

      chi:   3  30.1508132373   residue:   30.1571189231

      chi:   4  36.2050107018   residue:   36.2416209504

      chi:   5  36.2049949808   residue:   36.2416051908

      chi:   6  30.1509003832   residue:   30.1572050293

      Average number of iter. to solve lin. system:   34.7

      Total CPU time :   834.0 s


      atom #  2   q point #   3   iter #   3

      chi:   1  -3.9587686396   residue:   16.4393104895

      chi:   2  23.4007297721   residue:   41.0599398821

      chi:   3  -2.3168759904   residue:   32.4676892277

      chi:   4  -2.0257550839   residue:   38.2307657857

      chi:   5  -2.0257490471   residue:   38.2307440279

      chi:   6  -2.3169258882   residue:   32.4678262715

      Average number of iter. to solve lin. system:   24.2

      Total CPU time :   923.1 s


      atom #  2   q point #   3   iter #   4

      chi:   1   6.8070027240   residue:   10.7657713636

      chi:   2 -14.2177941226   residue:   37.6185238947

      chi:   3  -2.9319793417   residue:    0.6151033513

      chi:   4  -6.5640479916   residue:    4.5382929077

      chi:   5  -6.5640705154   residue:    4.5383214683

      chi:   6  -2.9319116047   residue:    0.6149857165

      Average number of iter. to solve lin. system:   27.8

      Total CPU time :  1026.5 s


      atom #  2   q point #   3   iter #   5

      chi:   1  -0.5130063058   residue:    7.3200090299

      chi:   2 -54.8957053969   residue:   40.6779112743

      chi:   3  14.6934346545   residue:   17.6254139963

      chi:   4  28.3799767691   residue:   34.9440247607

      chi:   5  28.3800414922   residue:   34.9441120076

      chi:   6  14.6935044828   residue:   17.6254160875

      Average number of iter. to solve lin. system:   27.6

      Total CPU time :  1136.0 s


      atom #  2   q point #   3   iter #   6

      chi:   1  -2.5771210950   residue:    2.0641147891

      chi:   2  -2.6149402320   residue:   52.2807651649

      chi:   3   5.0956812213   residue:    9.5977534333

      chi:   4  -2.4209661408   residue:   30.8009429099

      chi:   5  -2.4211677733   residue:   30.8012092655

      chi:   6   5.0958695222   residue:    9.5976349606

      Average number of iter. to solve lin. system:   28.2

      Total CPU time :  1237.5 s


      atom #  2   q point #   3   iter #   7

      chi:   1   0.2267793164   residue:    2.8039004114

      chi:   2  -0.1251050333   residue:    2.4898351987

      chi:   3  -2.0519777538   residue:    7.1476589751

      chi:   3  -2.0519777538   residue:    7.1476589751

      chi:   4   0.4551697467   residue:    2.8761358875

      chi:   5   0.4565446285   residue:    2.8777124017

      chi:   6  -2.0541166727   residue:    7.1499861949

      Average number of iter. to solve lin. system:   28.1

      Total CPU time :  1338.8 s


      atom #  2   q point #   3   iter #   8

      chi:   1   0.5200010253   residue:    0.2932217089

      chi:   2   0.2741744003   residue:    0.3992794336

      chi:   3   0.7540451138   residue:    2.8060228676

      chi:   4  -0.0674640075   residue:    0.5226337541

      chi:   5  -0.0850781986   residue:    0.5416228271

      chi:   6   0.7815781506   residue:    2.8356948233

      Average number of iter. to solve lin. system:   25.8

      Total CPU time :  1437.5 s


      atom #  2   q point #   3   iter #   9

      chi:   1   1.0327088852   residue:    0.5127078599

      chi:   2   0.1136033038   residue:    0.1605710966

      chi:   3   0.8135409799   residue:    0.0594958661

      chi:   4  -0.4507399831   residue:    0.3832759756

      chi:   5   0.0577111571   residue:    0.1427893557

      chi:   6   0.0203085921   residue:    0.7612695585

      Average number of iter. to solve lin. system:   19.9

      Total CPU time :  1514.0 s


      atom #  2   q point #   3   iter #  10

      chi:   1  -0.2189786578   residue:    1.2516875430

      chi:   2   2.4809111823   residue:    2.3673078785

      chi:   3   0.2882630195   residue:    0.5252779604

      chi:   4   0.0198086963   residue:    0.4705486794

      chi:   5  -0.0434940556   residue:    0.1012052128

      chi:   6   0.3868829125   residue:    0.3665743203

      Average number of iter. to solve lin. system:   21.9

      Total CPU time :  1592.9 s


      atom #  2   q point #   3   iter #  11

      chi:   1   0.2671610645   residue:    0.4861397223

      chi:   2  -2.0281508330   residue:    4.5090620153

      chi:   3   0.7680852559   residue:    0.4798222364

      chi:   4   0.9206524503   residue:    0.9008437539

      chi:   5   0.8994288874   residue:    0.9429229430

      chi:   6   0.8012491305   residue:    0.4143662180

      Average number of iter. to solve lin. system:   25.9

      Total CPU time :  1703.9 s


      atom #  2   q point #   3   iter #  12

      chi:   1  -3.1413301838   residue:    3.4084912483

      chi:   2  -0.1489232280   residue:    1.8792276050

      chi:   3   7.0993743215   residue:    6.3312890656

      chi:   4  -6.6432882167   residue:    7.5639406669

      chi:   5  -6.7755139358   residue:    7.6749428231

      chi:   6   7.3054082525   residue:    6.5041591220

      Average number of iter. to solve lin. system:   33.5

      Total CPU time :  1815.8 s


      atom #  2   q point #   3   iter #  13

      chi:   1   0.6163600002   residue:    3.7576901839

      chi:   2  10.6634891031   residue:   10.8124123311

      chi:   3 -16.7823450023   residue:   23.8817193238

      chi:   4  -1.3292294100   residue:    5.3140588067

      chi:   5  -1.6621817259   residue:    5.1133322099

      chi:   6 -16.2632747602   residue:   23.5686830127

      Average number of iter. to solve lin. system:   29.8

      Total CPU time :  1921.9 s


      atom #  2   q point #   3   iter #  14

      chi:   1  -0.6969675625   residue:    1.3133275627

      chi:   2   1.8034852755   residue:    8.8600038276

      chi:   3  -0.3971224859   residue:   16.3852225164

      chi:   4  -0.1476562455   residue:    1.1815731645

      chi:   5  -0.2365324640   residue:    1.4256492619

      chi:   6  -0.2582603854   residue:   16.0050143748

...


      atom #  2   q point #   3   iter #  28

      chi:   1 -20.1360479071   residue:   42.5686516747

      chi:   2  33.4102781796   residue:    4.8257917843

      chi:   3   9.4085578693   residue:    1.5457935367

      chi:   4  11.0003861633   residue:   31.3564757677

      chi:   5   9.5656055017   residue:    7.6837271351

      chi:   6  11.6503417282   residue:   62.4409241435

      Average number of iter. to solve lin. system:   27.1

      Total CPU time :  3438.1 s


      atom #  2   q point #   3   iter #  29

      chi:   1 100.7219766692   residue:  120.8580245762

      chi:   2 **************   residue:  379.3786501912

      chi:   3 **************   residue:  113.9212494273

      chi:   4 129.5827977999   residue:  118.5824116367

      chi:   5 127.5641808668   residue:  117.9985753651

      chi:   6 **************   residue:  112.9889969688

      Average number of iter. to solve lin. system:   32.9

      Total CPU time :  3550.2 s


      atom #  2   q point #   3   iter #  30

      chi:   1 -77.4403217120   residue:  178.1622983812

      chi:   2  69.9749188557   residue:  415.9432908673

      chi:   3 171.0734932189   residue:  275.5861847769

      chi:   4 **************   residue:  522.3450791584

      chi:   5 **************   residue:  528.6296307514

      chi:   6 184.0194706451   residue:  285.3581258857

      Average number of iter. to solve lin. system:   35.9

      Total CPU time :  3668.0 s


      atom #  2   q point #   3   iter #  31

      chi:   1 -32.0184629810   residue:   45.4218587311

      chi:   2 145.6859772880   residue:   75.7110584322

      chi:   3 **************   residue:  415.4692518312

      chi:   4  62.3943755813   residue:  455.1566569399

      chi:   5  58.0784805081   residue:  459.1439303927

      chi:   6 **************   residue:  421.7043959629

      Average number of iter. to solve lin. system:   34.5

      Total CPU time :  3787.7 s


      atom #  2   q point #   3   iter #  32

      chi:   1 369.6664124893   residue:  401.6848754702

      chi:   2 **************   residue:  752.4750001001

      chi:   3 632.6706090345   residue:  877.0663676468

      chi:   4 -38.6928822865   residue:  101.0872578678

      chi:   5 -47.9331827803   residue:  106.0116632884

      chi:   6 647.0422092306   residue:  884.7271345484

      Average number of iter. to solve lin. system:   37.6

      Total CPU time :  3910.4 s


      atom #  2   q point #   3   iter #  33

      chi:   1 200.6205119128   residue:  169.0459005765

      chi:   2  43.5027181638   residue:  650.2917409760

      chi:   3 122.8653575279   residue:  509.8052515066

      chi:   4 **************   residue:  138.9555691898

      chi:   5  26.5798134559   residue:   74.5129962362

      chi:   6 **************   residue:  842.7271905201

      Average number of iter. to solve lin. system:   37.5

      Total CPU time :  4041.1 s


Thanks in advance!

Best regards,
Gaoxue
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